[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 684757
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H28N4O3S/c1-12-6-21(7-13(2)25-12)8-15-9-22(10-16(15)11-23)17(24)14-4-19-18(26-3)20-5-14/h4-5,12-13,15-16,23H,6-11H2,1-3H3/t12-,13+,15-,16-/m1/s1
• InChIKey: AGMFOKHLDXFOEN-OCVGTWLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]pyrrolidin-3-yl]methanol
• Synonyms: ((3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}pyrrolidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8579087
• LogD (pH = 7.4): -0.15251635
• Log P: 0.32362652
• Molar Refractivity: 104.0819 cm^3
• Polarizability: 39.806496 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.68
• LOG S: -2.7
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5